(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine

• ChemBase ID: 412023
• Molecular Formular: C17H25F3N2
• Molecular Mass: 314.3890096
• Monoisotopic Mass: 314.19698347
• SMILES: [C@@H]1([C@@H](CN(C1)CCCC(F)(F)F)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)CCCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2/c1-13-5-7-14(8-6-13)15-11-22(12-16(15)21(2)3)10-4-9-17(18,19)20/h5-8,15-16H,4,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ILRYOMIQBKVRCP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23313947
• LogD (pH = 7.4): 1.7273263
• Log P: 3.7976253
• Molar Refractivity: 84.7833 cm^3
• Polarizability: 31.869171 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -3.18
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6